2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile

C12H17NO — CID 129374674

IUPAC2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile
SMILESCC1(C)[C@@]2(CC#N)CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C12H17NO/c1-10(2)11(3)4-5-12(10,6-7-13)8-9(11)14/h4-6,8H2,1-3H3/t11-,12+/m0/s1
InChIKeyJAHSGGPUSOPLAQ-NWDGAFQWSA-N
MW191.27 g/mol
LogP2.69
Rot. Bonds1

About 2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile

2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile (PubChem CID 129374674) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile
PubChem CID129374674
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile
SMILESCC1(C)[C@@]2(CC#N)CC[C@@]1(C)C(=O)C2
InChIInChI=1S/C12H17NO/c1-10(2)11(3)4-5-12(10,6-7-13)8-9(11)14/h4-6,8H2,1-3H3/t11-,12+/m0/s1
InChIKeyJAHSGGPUSOPLAQ-NWDGAFQWSA-N
XLogP2.69
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile with MolForge

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Related Compounds

2-[(1R,4S)-4-bromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile
CID 97036445
2-[1-[(5,5-dimethyl-2-oxoazepan-1-yl)methyl]cyclopropyl]acetonitrile
CID 65493027
2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile
CID 6993220
2-[1-(methylaminomethyl)cyclopropyl]acetonitrile
CID 65482515
2-[1-[(3-ethyl-2-oxoimidazol-1-yl)methyl]cyclopropyl]acetonitrile
CID 80581592
4-(difluoromethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 170691408
(1R,4R)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6545332
(1R,4S)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylate
CID 6933722
2-[1-(2-bromoethyl)cyclopropyl]acetonitrile
CID 175253416
2-[1-[(2-oxoquinolin-1-yl)methyl]cyclopropyl]acetonitrile
CID 65494889
2-[1-[(4-methoxyphenyl)sulfonylmethyl]cyclopropyl]acetonitrile
CID 65494904
2-[1-(methylsulfanyloxymethyl)cyclopropyl]acetonitrile
CID 145478638

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile?
The IUPAC name of 2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile (CID 129374674) is 2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile.
What is the SMILES notation for 2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile?
The canonical SMILES for 2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile is CC1(C)[C@@]2(CC#N)CC[C@@]1(C)C(=O)C2.
What is the InChIKey of 2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile?
The InChIKey is JAHSGGPUSOPLAQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H17NO/c1-10(2)11(3)4-5-12(10,6-7-13)8-9(11)14/h4-6,8H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of 2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile?
2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile has a molecular weight of 191.27 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4R)-4,7,7-trimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]acetonitrile is sourced from PubChem (CID 129374674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).